Molecule ID: mol3004

SMILES: O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12

InChI: InChI=1S/C26H27N5O/c32-25-10-5-11-26(31(25)18-19-16-27-21-7-2-1-6-20(19)21)12-14-30(15-13-26)24-17-28-22-8-3-4-9-23(22)29-24/h1-4,6-9,16-17,27H,5,10-15,18H2

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.30 Novartis 2 » 1
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Charge States and Microspecies Visualization